CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05824_p0 (5577)

Formula C₁₆H₁₈ClN₃S₂

MW 351.91

InChIKey JHVHEDNLONERHY-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 5.5667

PSA 92.22

MR 100.538

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.97424

PM7_Total_Energy_ev -3386.68342

PM7_Electronic_Energy_ev -25857.84668

PM7_Dipole_Debye 6.26898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.174

PM7_LUMO_Energy_ev -0.513

PM7_COSMO_Area_square_ang 349.94

PM7_COSMO_Volue_cubic_ang 412.61

PM7_Electron_Affinity_ev 0.513

PM7_Ionization_Energy_ev 8.174

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -4.3435

PM7_Electronigativity_ev 4.3435

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 2.4626017817517294

OPENEYE_Name 2-(2-chloro-5-methylsulfanyl-phenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine

SMILES c1cc(cc(c1)SC)N(C(=Nc2cc(ccc2Cl)SC)N)C

Canonical_SMILES CSc1ccc(c(c1)/N=C(/N(c1cccc(c1)SC)C)N)Cl

InChI 1/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)/f/h18H2

InChI_3D 1S/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)

AuxInfo 1/1/N:14,16,15,1,2,3,4,5,7,6,9,11,10,12,8,13,22,18,17,19,21,20/F:m/rA:40nCCCCCCCCCCCCCCCCNNNSSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;s4d6;d3s7;s5d8;;;;;s8w13;s13;s9s13s14;s10s15;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;5.8513,3.3756,0;5.8528,2.3704,0;4.1163,3.373,0;.8675,1.5027,0;4.1178,2.3678,0;.8675,.4975,0;4.9831,3.8718,0;0,2.0104,0;4.9861,1.8614,0;2.5995,.495,0;1.7313,-1.0038,0;5.8468,5.3731,0;-.866,3.5104,0;2.601,1.495,0;3.4648,-.0063,0;1.7328,-.0038,0;4.9816,4.8718,0;0,3.0104,0;4.9876,.8614,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;6.2836,3.6269,0;6.2869,2.1223,0;3.6833,3.623,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;6.0975,4.9404,0;5.5962,5.8057,0;6.2795,5.6237,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.4641,-.5063,0;3.8982,.2431,0;

Duplicates DB05824_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05824_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05824_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05824_p0.sdf

Formula	C₁₆H₁₈ClN₃S₂
MW	351.91
InChIKey	JHVHEDNLONERHY-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	5.5667
PSA	92.22
MR	100.538
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.97424
PM7_Total_Energy_ev	-3386.68342
PM7_Electronic_Energy_ev	-25857.84668
PM7_Dipole_Debye	6.26898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.174
PM7_LUMO_Energy_ev	-0.513
PM7_COSMO_Area_square_ang	349.94
PM7_COSMO_Volue_cubic_ang	412.61
PM7_Electron_Affinity_ev	0.513
PM7_Ionization_Energy_ev	8.174
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-4.3435
PM7_Electronigativity_ev	4.3435
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	2.4626017817517294
OPENEYE_Name	2-(2-chloro-5-methylsulfanyl-phenyl)-1-methyl-1-(3-methylsulfanylphenyl)guanidine
SMILES	c1cc(cc(c1)SC)N(C(=Nc2cc(ccc2Cl)SC)N)C
Canonical_SMILES	CSc1ccc(c(c1)/N=C(/N(c1cccc(c1)SC)C)N)Cl
InChI	1/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)/f/h18H2
InChI_3D	1S/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)
AuxInfo	1/1/N:14,16,15,1,2,3,4,5,7,6,9,11,10,12,8,13,22,18,17,19,21,20/F:m/rA:40nCCCCCCCCCCCCCCCCNNNSSClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;s4d6;d3s7;s5d8;;;;;s8w13;s13;s9s13s14;s10s15;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;5.8513,3.3756,0;5.8528,2.3704,0;4.1163,3.373,0;.8675,1.5027,0;4.1178,2.3678,0;.8675,.4975,0;4.9831,3.8718,0;0,2.0104,0;4.9861,1.8614,0;2.5995,.495,0;1.7313,-1.0038,0;5.8468,5.3731,0;-.866,3.5104,0;2.601,1.495,0;3.4648,-.0063,0;1.7328,-.0038,0;4.9816,4.8718,0;0,3.0104,0;4.9876,.8614,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;6.2836,3.6269,0;6.2869,2.1223,0;3.6833,3.623,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;6.0975,4.9404,0;5.5962,5.8057,0;6.2795,5.6237,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.4641,-.5063,0;3.8982,.2431,0;
Duplicates	DB05824_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05824_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05824_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05824_p0.sdf